REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1dgr_1_W DATA FIRST_RESID 331 DATA SEQUENCE MQLRRYAATL SEGDIIVIPS SFPVALKAAS DLNMVGIGVN AENNERNFLA DATA SEQUENCE GHKENVIRQI PRQVSDLTFP GSGEEVEELL ENQKESYFVD GQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 331 M HA 0.000 nan 4.480 nan 0.000 0.227 331 M C 0.000 176.296 176.300 -0.007 0.000 1.140 331 M CA 0.000 55.302 55.300 0.004 0.000 0.988 331 M CB 0.000 32.601 32.600 0.001 0.000 1.302 332 Q N 0.240 120.034 119.800 -0.010 0.000 2.421 332 Q HA 0.741 5.081 4.340 0.000 0.000 0.280 332 Q C -1.391 174.583 176.000 -0.044 0.000 1.085 332 Q CA -1.032 54.756 55.803 -0.025 0.000 0.807 332 Q CB 3.177 31.902 28.738 -0.022 0.000 1.405 332 Q HN 0.351 nan 8.270 nan 0.000 0.419 333 L N 2.020 123.207 121.223 -0.060 0.000 2.426 333 L HA 0.497 4.837 4.340 0.000 0.000 0.271 333 L C -0.621 176.180 176.870 -0.116 0.000 1.169 333 L CA 0.623 55.409 54.840 -0.090 0.000 0.836 333 L CB 0.612 42.623 42.059 -0.080 0.000 1.112 333 L HN 0.837 nan 8.230 nan 0.000 0.465 334 R N 3.677 124.075 120.500 -0.171 0.000 2.668 334 R HA 0.514 4.854 4.340 0.000 0.000 0.272 334 R C -1.520 174.544 176.300 -0.394 0.000 1.019 334 R CA -0.679 55.253 56.100 -0.280 0.000 0.894 334 R CB 1.050 31.153 30.300 -0.330 0.000 1.228 334 R HN 0.714 nan 8.270 nan 0.000 0.460 335 R N 3.266 123.523 120.500 -0.406 0.000 2.532 335 R HA 0.399 4.740 4.340 0.000 0.000 0.295 335 R C -1.241 174.784 176.300 -0.458 0.000 0.968 335 R CA -0.515 55.394 56.100 -0.318 0.000 0.916 335 R CB 0.947 31.162 30.300 -0.142 0.000 1.124 335 R HN 0.693 nan 8.270 nan 0.000 0.463 336 Y N 1.728 122.049 120.300 0.035 0.000 2.447 336 Y HA 0.474 5.024 4.550 0.000 0.000 0.325 336 Y C 0.053 175.976 175.900 0.039 0.000 0.976 336 Y CA -0.534 57.592 58.100 0.043 0.000 1.280 336 Y CB 1.962 40.461 38.460 0.066 0.000 1.104 336 Y HN 0.636 nan 8.280 nan 0.000 0.486 337 A N 2.322 125.225 122.820 0.139 0.000 2.340 337 A HA 1.006 5.326 4.320 0.000 0.000 0.331 337 A C -0.756 176.883 177.584 0.091 0.000 1.140 337 A CA -0.244 51.850 52.037 0.096 0.000 0.801 337 A CB 1.135 20.167 19.000 0.053 0.000 1.234 337 A HN 0.931 nan 8.150 nan 0.000 0.469 338 A N 0.677 123.541 122.820 0.073 0.000 2.594 338 A HA 0.682 5.002 4.320 0.000 0.000 0.296 338 A C -0.555 177.057 177.584 0.047 0.000 1.056 338 A CA -0.397 51.675 52.037 0.059 0.000 0.693 338 A CB 0.656 19.694 19.000 0.062 0.000 1.278 338 A HN 0.924 nan 8.150 nan 0.000 0.408 339 T N 2.579 117.155 114.554 0.037 0.000 2.767 339 T HA 0.581 4.931 4.350 0.000 0.000 0.284 339 T C -0.213 174.503 174.700 0.027 0.000 0.973 339 T CA -0.176 61.943 62.100 0.031 0.000 0.996 339 T CB 0.345 69.229 68.868 0.026 0.000 0.927 339 T HN 0.446 nan 8.240 nan 0.000 0.456 340 L N 2.638 123.876 121.223 0.026 0.000 2.309 340 L HA 0.541 4.881 4.340 0.000 0.000 0.282 340 L C 0.474 177.353 176.870 0.016 0.000 1.036 340 L CA -0.695 54.157 54.840 0.020 0.000 0.806 340 L CB 1.540 43.612 42.059 0.021 0.000 1.220 340 L HN 0.598 nan 8.230 nan 0.000 0.429 341 S N 0.752 116.459 115.700 0.012 0.000 2.718 341 S HA 0.301 4.771 4.470 0.000 0.000 0.300 341 S C -0.543 174.061 174.600 0.007 0.000 1.117 341 S CA -0.904 57.302 58.200 0.009 0.000 1.002 341 S CB 1.379 64.584 63.200 0.008 0.000 1.092 341 S HN 0.490 nan 8.310 nan 0.000 0.542 342 E N 0.463 120.666 120.200 0.005 0.000 2.529 342 E HA 0.285 4.635 4.350 0.000 0.000 0.259 342 E C 1.053 177.655 176.600 0.003 0.000 0.966 342 E CA 0.690 57.092 56.400 0.003 0.000 0.937 342 E CB 0.027 29.728 29.700 0.002 0.000 0.923 342 E HN 0.970 nan 8.360 nan 0.000 0.468 343 G N 3.294 112.095 108.800 0.002 0.000 2.241 343 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 343 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 343 G C 0.025 174.926 174.900 0.001 0.000 0.998 343 G CA 0.005 45.106 45.100 0.001 0.000 0.621 343 G HN 0.571 nan 8.290 nan 0.000 0.519 344 D N 0.468 120.869 120.400 0.003 0.000 2.362 344 D HA 0.589 5.229 4.640 0.000 0.000 0.242 344 D C 0.709 177.010 176.300 0.001 0.000 1.132 344 D CA 0.383 54.384 54.000 0.003 0.000 0.907 344 D CB 1.061 41.865 40.800 0.007 0.000 1.195 344 D HN 0.368 nan 8.370 nan 0.000 0.429 345 I N 1.533 122.102 120.570 -0.002 0.000 2.582 345 I HA 0.366 4.536 4.170 0.000 0.000 0.292 345 I C -0.734 175.377 176.117 -0.010 0.000 1.066 345 I CA -0.995 60.301 61.300 -0.006 0.000 1.053 345 I CB 2.188 40.181 38.000 -0.012 0.000 1.241 345 I HN 0.133 nan 8.210 nan 0.000 0.421 346 I N 6.349 126.913 120.570 -0.010 0.000 2.545 346 I HA 0.473 4.643 4.170 0.000 0.000 0.292 346 I C -1.108 174.991 176.117 -0.030 0.000 1.040 346 I CA -0.517 60.774 61.300 -0.016 0.000 1.068 346 I CB 2.007 40.009 38.000 0.004 0.000 1.251 346 I HN 0.174 nan 8.210 nan 0.000 0.424 347 V N 8.291 128.172 119.914 -0.055 0.000 2.394 347 V HA 0.450 4.570 4.120 0.000 0.000 0.282 347 V C -0.028 176.012 176.094 -0.089 0.000 1.031 347 V CA -0.409 61.846 62.300 -0.075 0.000 0.881 347 V CB 1.331 33.093 31.823 -0.100 0.000 0.982 347 V HN 0.485 nan 8.190 nan 0.000 0.451 348 I N 6.989 127.512 120.570 -0.078 0.000 2.371 348 I HA 0.356 4.526 4.170 0.000 0.000 0.282 348 I C -2.081 173.954 176.117 -0.137 0.000 1.031 348 I CA -1.574 59.683 61.300 -0.071 0.000 1.180 348 I CB 1.544 39.535 38.000 -0.014 0.000 1.336 348 I HN 0.480 nan 8.210 nan 0.000 0.467 349 P HA 0.107 nan 4.420 nan 0.000 0.269 349 P C -0.222 176.935 177.300 -0.237 0.000 1.215 349 P CA -0.325 62.524 63.100 -0.418 0.000 0.780 349 P CB 0.485 31.592 31.700 -0.990 0.000 0.898 350 S N 0.479 116.089 115.700 -0.150 0.000 2.572 350 S HA 0.189 4.659 4.470 0.000 0.000 0.279 350 S C 0.718 175.364 174.600 0.077 0.000 1.341 350 S CA 0.220 58.400 58.200 -0.033 0.000 1.043 350 S CB 0.362 63.544 63.200 -0.030 0.000 0.887 350 S HN 0.490 nan 8.310 nan 0.000 0.516 351 S N -0.561 115.205 115.700 0.111 0.000 2.769 351 S HA -0.165 4.305 4.470 0.000 0.000 0.264 351 S C -0.192 174.577 174.600 0.281 0.000 1.288 351 S CA 1.094 59.393 58.200 0.165 0.000 1.378 351 S CB -1.619 61.680 63.200 0.165 0.000 1.702 351 S HN 0.680 nan 8.310 nan 0.000 0.656 352 F N 2.625 122.571 119.950 -0.005 0.000 2.421 352 F HA 0.426 4.953 4.527 0.000 0.000 0.358 352 F C -1.845 173.957 175.800 0.003 0.000 1.115 352 F CA -2.381 55.626 58.000 0.012 0.000 1.160 352 F CB 0.003 39.017 39.000 0.024 0.000 1.123 352 F HN -0.106 nan 8.300 nan 0.000 0.508 353 P HA 0.190 nan 4.420 nan 0.000 0.267 353 P C -0.845 176.502 177.300 0.077 0.000 1.205 353 P CA 0.032 63.161 63.100 0.048 0.000 0.765 353 P CB 1.127 32.832 31.700 0.008 0.000 0.828 354 V N 2.020 121.967 119.914 0.056 0.000 3.007 354 V HA 0.864 4.984 4.120 0.000 0.000 0.311 354 V C -1.400 174.730 176.094 0.059 0.000 1.120 354 V CA -0.678 61.664 62.300 0.071 0.000 0.980 354 V CB 2.104 33.973 31.823 0.078 0.000 1.033 354 V HN 0.720 nan 8.190 nan 0.000 0.429 355 A N 5.821 128.686 122.820 0.075 0.000 2.574 355 A HA 0.934 5.254 4.320 0.000 0.000 0.297 355 A C -1.519 176.121 177.584 0.092 0.000 1.062 355 A CA -0.479 51.611 52.037 0.088 0.000 0.686 355 A CB 1.777 20.825 19.000 0.081 0.000 1.285 355 A HN 1.790 nan 8.150 nan 0.000 0.403 356 L N -0.958 120.331 121.223 0.110 0.000 2.472 356 L HA 0.792 5.132 4.340 0.000 0.000 0.260 356 L C -0.841 176.093 176.870 0.106 0.000 0.963 356 L CA -0.851 54.049 54.840 0.099 0.000 0.829 356 L CB 2.080 44.195 42.059 0.093 0.000 1.348 356 L HN 0.721 nan 8.230 nan 0.000 0.408 357 K N 2.352 122.800 120.400 0.081 0.000 2.182 357 K HA 0.788 5.108 4.320 0.000 0.000 0.262 357 K C -0.467 176.165 176.600 0.053 0.000 0.957 357 K CA -0.471 55.858 56.287 0.072 0.000 0.842 357 K CB 2.038 34.573 32.500 0.058 0.000 1.099 357 K HN 0.911 nan 8.250 nan 0.000 0.438 358 A N 3.424 126.270 122.820 0.043 0.000 2.410 358 A HA 0.356 4.676 4.320 0.000 0.000 0.292 358 A C 0.810 178.405 177.584 0.018 0.000 1.232 358 A CA 0.095 52.146 52.037 0.022 0.000 0.893 358 A CB 0.231 19.233 19.000 0.002 0.000 1.131 358 A HN 0.899 nan 8.150 nan 0.000 0.530 359 A N 2.553 125.384 122.820 0.018 0.000 2.167 359 A HA 0.374 4.694 4.320 0.000 0.000 0.214 359 A C 1.261 178.850 177.584 0.009 0.000 1.151 359 A CA 1.259 53.305 52.037 0.015 0.000 0.735 359 A CB -0.346 18.664 19.000 0.017 0.000 0.802 359 A HN 1.772 nan 8.150 nan 0.000 0.467 360 S N -1.723 113.980 115.700 0.005 0.000 2.727 360 S HA 0.415 4.885 4.470 0.000 0.000 0.278 360 S C -1.818 172.778 174.600 -0.007 0.000 1.186 360 S CA -0.849 57.351 58.200 -0.000 0.000 0.836 360 S CB 0.325 63.525 63.200 0.001 0.000 1.186 360 S HN -0.042 nan 8.310 nan 0.000 0.499 361 D N 1.050 121.444 120.400 -0.011 0.000 2.434 361 D HA 0.458 5.098 4.640 0.000 0.000 0.252 361 D C -0.544 175.745 176.300 -0.019 0.000 1.185 361 D CA 0.329 54.317 54.000 -0.020 0.000 0.886 361 D CB 0.461 41.249 40.800 -0.020 0.000 1.148 361 D HN 0.492 nan 8.370 nan 0.000 0.483 362 L N 3.267 124.473 121.223 -0.027 0.000 2.334 362 L HA 0.471 4.811 4.340 0.000 0.000 0.276 362 L C -0.734 176.118 176.870 -0.030 0.000 1.014 362 L CA -0.482 54.344 54.840 -0.022 0.000 0.815 362 L CB 1.543 43.593 42.059 -0.014 0.000 1.268 362 L HN 0.354 nan 8.230 nan 0.000 0.428 363 N N 5.573 124.262 118.700 -0.018 0.000 2.454 363 N HA 0.545 5.285 4.740 0.000 0.000 0.291 363 N C -1.784 173.722 175.510 -0.005 0.000 1.079 363 N CA -0.517 52.523 53.050 -0.017 0.000 0.893 363 N CB 1.251 39.729 38.487 -0.016 0.000 1.512 363 N HN 0.651 nan 8.380 nan 0.000 0.497 364 M N 2.356 121.957 119.600 0.001 0.000 2.518 364 M HA 0.441 4.921 4.480 0.000 0.000 0.300 364 M C -1.009 175.298 176.300 0.011 0.000 1.175 364 M CA -1.000 54.306 55.300 0.009 0.000 0.890 364 M CB 2.523 35.135 32.600 0.020 0.000 1.710 364 M HN 0.096 nan 8.290 nan 0.000 0.453 365 V N 0.920 120.839 119.914 0.009 0.000 2.628 365 V HA 0.871 4.991 4.120 0.000 0.000 0.306 365 V C 0.095 176.194 176.094 0.009 0.000 1.045 365 V CA -0.499 61.806 62.300 0.008 0.000 0.905 365 V CB 2.025 33.850 31.823 0.003 0.000 0.997 365 V HN 1.008 nan 8.190 nan 0.000 0.436 366 G N 3.765 112.571 108.800 0.010 0.000 2.542 366 G HA2 0.780 4.740 3.960 0.000 0.000 0.311 366 G HA3 0.780 4.740 3.960 0.000 0.000 0.311 366 G C -1.287 173.613 174.900 0.000 0.000 1.298 366 G CA -0.539 44.565 45.100 0.006 0.000 0.973 366 G HN 0.586 nan 8.290 nan 0.000 0.487 367 I N 1.661 122.227 120.570 -0.006 0.000 2.410 367 I HA 0.439 4.609 4.170 0.000 0.000 0.286 367 I C 0.496 176.604 176.117 -0.015 0.000 1.009 367 I CA -0.740 60.555 61.300 -0.010 0.000 1.111 367 I CB 2.189 40.182 38.000 -0.012 0.000 1.262 367 I HN 0.557 nan 8.210 nan 0.000 0.443 368 G N 5.835 114.626 108.800 -0.015 0.000 2.372 368 G HA2 0.602 4.562 3.960 0.000 0.000 0.323 368 G HA3 0.602 4.562 3.960 0.000 0.000 0.323 368 G C -0.405 174.482 174.900 -0.022 0.000 1.152 368 G CA -0.458 44.629 45.100 -0.020 0.000 0.906 368 G HN 0.457 nan 8.290 nan 0.000 0.460 369 V N 0.912 120.809 119.914 -0.028 0.000 2.834 369 V HA 0.677 4.797 4.120 0.000 0.000 0.313 369 V C 0.730 176.808 176.094 -0.027 0.000 1.060 369 V CA -0.761 61.523 62.300 -0.027 0.000 0.989 369 V CB 1.442 33.246 31.823 -0.031 0.000 1.041 369 V HN 0.946 nan 8.190 nan 0.000 0.459 370 N N 0.771 119.458 118.700 -0.022 0.000 2.747 370 N HA -0.209 4.531 4.740 0.000 0.000 0.249 370 N C 0.937 176.437 175.510 -0.017 0.000 1.107 370 N CA 1.449 54.487 53.050 -0.020 0.000 0.707 370 N CB -1.100 37.372 38.487 -0.025 0.000 1.054 370 N HN 1.352 nan 8.380 nan 0.000 0.555 371 A N -0.097 122.714 122.820 -0.015 0.000 1.972 371 A HA -0.135 4.185 4.320 0.000 0.000 0.219 371 A C 0.962 178.540 177.584 -0.009 0.000 1.169 371 A CA 1.313 53.342 52.037 -0.012 0.000 0.635 371 A CB -0.341 18.653 19.000 -0.011 0.000 0.810 371 A HN 0.658 nan 8.150 nan 0.000 0.446 372 E N 0.554 120.750 120.200 -0.008 0.000 2.694 372 E HA -0.109 4.241 4.350 0.000 0.000 0.250 372 E C -0.042 176.556 176.600 -0.004 0.000 0.963 372 E CA 0.381 56.779 56.400 -0.005 0.000 0.949 372 E CB -0.125 29.572 29.700 -0.004 0.000 0.911 372 E HN 0.461 nan 8.360 nan 0.000 0.500 373 N N 2.401 121.100 118.700 -0.002 0.000 2.925 373 N HA -0.245 4.495 4.740 0.000 0.000 0.244 373 N C -0.640 174.869 175.510 -0.001 0.000 1.000 373 N CA 0.842 53.892 53.050 0.000 0.000 0.895 373 N CB -1.193 37.294 38.487 0.000 0.000 1.119 373 N HN 0.616 nan 8.380 nan 0.000 0.569 374 N N 1.619 120.317 118.700 -0.004 0.000 2.492 374 N HA 0.111 4.851 4.740 0.000 0.000 0.260 374 N C -0.476 175.032 175.510 -0.003 0.000 1.215 374 N CA 0.630 53.676 53.050 -0.007 0.000 0.923 374 N CB 0.623 39.103 38.487 -0.011 0.000 1.092 374 N HN 0.276 nan 8.380 nan 0.000 0.448 375 E N 1.845 122.042 120.200 -0.006 0.000 2.275 375 E HA 0.275 4.625 4.350 0.000 0.000 0.270 375 E C -1.229 175.360 176.600 -0.018 0.000 0.882 375 E CA -0.828 55.572 56.400 0.001 0.000 0.758 375 E CB 1.089 30.796 29.700 0.011 0.000 1.195 375 E HN 0.499 nan 8.360 nan 0.000 0.419 376 R N 3.452 123.940 120.500 -0.021 0.000 2.265 376 R HA 0.322 4.662 4.340 0.000 0.000 0.319 376 R C -0.852 175.386 176.300 -0.102 0.000 1.006 376 R CA -0.386 55.647 56.100 -0.110 0.000 0.880 376 R CB 0.654 30.869 30.300 -0.142 0.000 1.077 376 R HN 0.495 nan 8.270 nan 0.000 0.454 377 N N 4.496 123.090 118.700 -0.177 0.000 2.392 377 N HA 0.225 4.965 4.740 0.000 0.000 0.283 377 N C -1.239 174.157 175.510 -0.190 0.000 1.003 377 N CA -0.237 52.770 53.050 -0.071 0.000 0.892 377 N CB 1.321 39.794 38.487 -0.024 0.000 1.193 377 N HN 0.280 nan 8.380 nan 0.000 0.487 378 F N 1.108 121.075 119.950 0.029 0.000 2.397 378 F HA 0.346 4.873 4.527 0.000 0.000 0.331 378 F C 1.623 177.425 175.800 0.003 0.000 1.090 378 F CA -0.638 57.373 58.000 0.018 0.000 1.065 378 F CB 1.398 40.405 39.000 0.013 0.000 1.184 378 F HN 0.311 nan 8.300 nan 0.000 0.499 379 L N 1.637 122.962 121.223 0.170 0.000 2.638 379 L HA 0.451 4.791 4.340 0.000 0.000 0.232 379 L C 0.538 177.452 176.870 0.073 0.000 1.099 379 L CA 0.104 55.001 54.840 0.094 0.000 0.883 379 L CB 0.008 42.102 42.059 0.059 0.000 1.136 379 L HN 0.669 nan 8.230 nan 0.000 0.492 380 A N -0.734 122.145 122.820 0.098 0.000 2.530 380 A HA 0.825 5.145 4.320 0.000 0.000 0.288 380 A C -0.061 177.522 177.584 -0.002 0.000 1.172 380 A CA -0.063 51.996 52.037 0.036 0.000 0.733 380 A CB 1.128 20.150 19.000 0.037 0.000 1.320 380 A HN 0.174 nan 8.150 nan 0.000 0.419 381 G N -1.191 107.582 108.800 -0.045 0.000 2.710 381 G HA2 0.037 3.997 3.960 0.000 0.000 0.668 381 G HA3 0.037 3.997 3.960 0.000 0.000 0.668 381 G C 0.118 174.957 174.900 -0.101 0.000 1.320 381 G CA 0.802 45.834 45.100 -0.115 0.000 0.860 381 G HN 1.856 nan 8.290 nan 0.000 0.538 382 H N 0.501 119.426 119.070 -0.241 0.000 2.370 382 H HA 0.289 4.845 4.556 0.000 0.000 0.304 382 H C 1.452 176.657 175.328 -0.206 0.000 1.055 382 H CA 1.796 57.729 56.048 -0.192 0.000 1.373 382 H CB 0.120 29.780 29.762 -0.170 0.000 1.423 382 H HN 0.497 nan 8.280 nan 0.000 0.533 383 K N 0.978 121.175 120.400 -0.339 0.000 2.143 383 K HA 0.133 4.453 4.320 0.000 0.000 0.272 383 K C -0.246 176.199 176.600 -0.258 0.000 1.001 383 K CA -0.069 56.030 56.287 -0.313 0.000 0.915 383 K CB 1.117 33.456 32.500 -0.268 0.000 1.047 383 K HN 0.297 nan 8.250 nan 0.000 0.458 384 E N 0.455 120.603 120.200 -0.087 0.000 2.476 384 E HA -0.270 4.080 4.350 0.000 0.000 0.251 384 E C -0.553 176.115 176.600 0.113 0.000 1.130 384 E CA 0.145 56.584 56.400 0.064 0.000 0.736 384 E CB -1.042 28.791 29.700 0.222 0.000 1.298 384 E HN 0.452 nan 8.360 nan 0.000 0.400 385 N N 1.054 119.758 118.700 0.007 0.000 2.558 385 N HA 0.116 4.856 4.740 0.000 0.000 0.233 385 N C 1.058 176.587 175.510 0.032 0.000 1.038 385 N CA 0.430 53.500 53.050 0.034 0.000 0.934 385 N CB 1.327 39.789 38.487 -0.041 0.000 1.175 385 N HN 0.123 nan 8.380 nan 0.000 0.512 386 V N 3.043 122.995 119.914 0.064 0.000 2.568 386 V HA -0.192 3.928 4.120 0.000 0.000 0.253 386 V C 1.941 178.066 176.094 0.052 0.000 1.072 386 V CA 1.328 63.659 62.300 0.051 0.000 1.084 386 V CB -0.678 31.177 31.823 0.054 0.000 0.676 386 V HN 0.581 nan 8.190 nan 0.000 0.469 387 I N -0.014 120.593 120.570 0.063 0.000 2.394 387 I HA -0.138 4.033 4.170 0.000 0.000 0.251 387 I C 2.900 179.056 176.117 0.064 0.000 1.136 387 I CA 1.521 62.876 61.300 0.092 0.000 1.425 387 I CB -0.445 37.606 38.000 0.086 0.000 1.079 387 I HN 0.220 nan 8.210 nan 0.000 0.425 388 R N 0.507 121.018 120.500 0.018 0.000 2.280 388 R HA -0.083 4.257 4.340 0.000 0.000 0.207 388 R C 1.717 178.016 176.300 -0.001 0.000 1.043 388 R CA 0.594 56.690 56.100 -0.008 0.000 1.006 388 R CB 0.042 30.306 30.300 -0.059 0.000 0.885 388 R HN 0.378 nan 8.270 nan 0.000 0.467 389 Q N -0.012 119.796 119.800 0.013 0.000 2.392 389 Q HA 0.148 4.488 4.340 0.000 0.000 0.203 389 Q C 0.309 176.323 176.000 0.024 0.000 0.917 389 Q CA 0.339 56.150 55.803 0.012 0.000 0.939 389 Q CB 0.573 29.318 28.738 0.011 0.000 1.063 389 Q HN 0.344 nan 8.270 nan 0.000 0.516 390 I N 3.391 123.987 120.570 0.043 0.000 2.452 390 I HA 0.103 4.273 4.170 0.000 0.000 0.287 390 I C -2.016 174.127 176.117 0.043 0.000 1.079 390 I CA -1.823 59.505 61.300 0.047 0.000 1.387 390 I CB 0.487 38.533 38.000 0.077 0.000 1.404 390 I HN -0.212 nan 8.210 nan 0.000 0.522 391 P HA 0.035 nan 4.420 nan 0.000 0.267 391 P C 0.640 177.959 177.300 0.032 0.000 1.200 391 P CA -0.151 62.963 63.100 0.023 0.000 0.772 391 P CB 0.569 32.277 31.700 0.013 0.000 0.855 392 R N 1.870 122.389 120.500 0.031 0.000 2.103 392 R HA -0.284 4.056 4.340 0.000 0.000 0.242 392 R C 1.760 178.080 176.300 0.033 0.000 1.142 392 R CA 1.995 58.117 56.100 0.037 0.000 0.960 392 R CB -0.223 30.094 30.300 0.028 0.000 0.858 392 R HN 0.514 nan 8.270 nan 0.000 0.439 393 Q N -0.436 119.376 119.800 0.020 0.000 2.061 393 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 393 Q C 2.067 178.072 176.000 0.008 0.000 0.984 393 Q CA 1.786 57.597 55.803 0.013 0.000 0.846 393 Q CB -0.513 28.228 28.738 0.006 0.000 0.902 393 Q HN 0.288 nan 8.270 nan 0.000 0.421 394 V N -0.632 119.285 119.914 0.005 0.000 2.788 394 V HA -0.136 3.984 4.120 0.000 0.000 0.251 394 V C 1.726 177.808 176.094 -0.020 0.000 1.068 394 V CA 1.594 63.885 62.300 -0.016 0.000 1.090 394 V CB -0.193 31.616 31.823 -0.022 0.000 0.710 394 V HN 0.343 nan 8.190 nan 0.000 0.467 395 S N 0.155 115.878 115.700 0.038 0.000 2.356 395 S HA -0.243 4.227 4.470 0.000 0.000 0.223 395 S C 1.853 176.531 174.600 0.130 0.000 1.032 395 S CA 1.799 60.078 58.200 0.131 0.000 1.005 395 S CB -0.602 62.723 63.200 0.209 0.000 0.867 395 S HN 0.825 nan 8.310 nan 0.000 0.449 396 D N 1.111 121.564 120.400 0.089 0.000 2.158 396 D HA -0.135 4.505 4.640 0.000 0.000 0.197 396 D C 1.737 178.057 176.300 0.034 0.000 0.995 396 D CA 1.012 55.055 54.000 0.072 0.000 0.846 396 D CB -0.043 40.783 40.800 0.043 0.000 0.941 396 D HN 0.343 nan 8.370 nan 0.000 0.456 397 L N 0.027 121.244 121.223 -0.011 0.000 2.270 397 L HA -0.045 4.295 4.340 0.000 0.000 0.210 397 L C 2.700 179.509 176.870 -0.103 0.000 1.104 397 L CA 1.288 56.102 54.840 -0.043 0.000 0.804 397 L CB -0.264 41.768 42.059 -0.046 0.000 0.937 397 L HN 0.114 nan 8.230 nan 0.000 0.450 398 T N -2.856 111.575 114.554 -0.206 0.000 3.067 398 T HA 0.073 4.423 4.350 0.000 0.000 0.257 398 T C 0.423 174.779 174.700 -0.574 0.000 1.105 398 T CA 0.089 61.930 62.100 -0.432 0.000 1.104 398 T CB -0.122 68.356 68.868 -0.650 0.000 0.925 398 T HN -0.040 nan 8.240 nan 0.000 0.498 399 F N 1.579 121.526 119.950 -0.005 0.000 2.546 399 F HA 0.461 4.988 4.527 0.000 0.000 0.320 399 F C -1.399 174.398 175.800 -0.005 0.000 1.076 399 F CA -2.750 55.247 58.000 -0.005 0.000 0.928 399 F CB 2.005 41.002 39.000 -0.004 0.000 1.189 399 F HN -0.251 nan 8.300 nan 0.000 0.465 400 P HA -0.083 nan 4.420 nan 0.000 0.218 400 P C 0.746 178.099 177.300 0.087 0.000 1.148 400 P CA 0.950 64.114 63.100 0.106 0.000 0.822 400 P CB 0.056 31.806 31.700 0.084 0.000 0.784 401 G N 0.202 109.062 108.800 0.100 0.000 2.553 401 G HA2 0.335 4.295 3.960 0.000 0.000 0.278 401 G HA3 0.335 4.295 3.960 0.000 0.000 0.278 401 G C -0.189 174.755 174.900 0.073 0.000 1.349 401 G CA 0.007 45.143 45.100 0.060 0.000 1.037 401 G HN 0.360 nan 8.290 nan 0.000 0.508 402 S N -1.776 113.954 115.700 0.049 0.000 2.690 402 S HA 0.534 5.004 4.470 0.000 0.000 0.291 402 S C 1.577 176.209 174.600 0.054 0.000 1.138 402 S CA 0.146 58.375 58.200 0.048 0.000 1.013 402 S CB 1.358 64.575 63.200 0.029 0.000 1.053 402 S HN 1.043 nan 8.310 nan 0.000 0.539 403 G N 0.872 109.705 108.800 0.054 0.000 2.513 403 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 403 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 403 G C 1.047 175.969 174.900 0.036 0.000 1.160 403 G CA 1.267 46.401 45.100 0.056 0.000 0.767 403 G HN 0.785 nan 8.290 nan 0.000 0.571 404 E N 0.443 120.657 120.200 0.024 0.000 2.047 404 E HA -0.009 4.341 4.350 0.000 0.000 0.191 404 E C 2.505 179.109 176.600 0.006 0.000 0.987 404 E CA 1.184 57.593 56.400 0.014 0.000 0.799 404 E CB -0.192 29.514 29.700 0.010 0.000 0.752 404 E HN 0.608 nan 8.360 nan 0.000 0.449 405 E N 0.026 120.229 120.200 0.006 0.000 2.058 405 E HA -0.199 4.151 4.350 0.000 0.000 0.194 405 E C 2.146 178.732 176.600 -0.023 0.000 0.997 405 E CA 1.486 57.882 56.400 -0.006 0.000 0.801 405 E CB -0.134 29.564 29.700 -0.003 0.000 0.746 405 E HN 0.062 nan 8.360 nan 0.000 0.450 406 V N 1.349 121.251 119.914 -0.020 0.000 2.287 406 V HA -0.307 3.813 4.120 0.000 0.000 0.248 406 V C 2.377 178.439 176.094 -0.053 0.000 1.053 406 V CA 2.233 64.494 62.300 -0.065 0.000 1.027 406 V CB -0.543 31.267 31.823 -0.022 0.000 0.646 406 V HN 0.313 nan 8.190 nan 0.000 0.447 407 E N -0.065 120.127 120.200 -0.014 0.000 2.085 407 E HA -0.261 4.089 4.350 0.000 0.000 0.194 407 E C 2.221 178.813 176.600 -0.013 0.000 0.994 407 E CA 1.721 58.116 56.400 -0.008 0.000 0.801 407 E CB -0.077 29.627 29.700 0.007 0.000 0.743 407 E HN 0.712 nan 8.360 nan 0.000 0.453 408 E N 0.228 120.420 120.200 -0.014 0.000 2.031 408 E HA -0.209 4.141 4.350 0.000 0.000 0.193 408 E C 2.257 178.843 176.600 -0.022 0.000 0.994 408 E CA 0.959 57.351 56.400 -0.013 0.000 0.800 408 E CB -0.234 29.458 29.700 -0.012 0.000 0.752 408 E HN 0.210 nan 8.360 nan 0.000 0.447 409 L N 1.319 122.519 121.223 -0.039 0.000 2.051 409 L HA -0.214 4.126 4.340 0.000 0.000 0.214 409 L C 2.052 178.892 176.870 -0.049 0.000 1.076 409 L CA 1.652 56.461 54.840 -0.052 0.000 0.758 409 L CB -0.362 41.648 42.059 -0.082 0.000 0.890 409 L HN 0.121 nan 8.230 nan 0.000 0.433 410 L N -0.923 120.269 121.223 -0.051 0.000 2.551 410 L HA -0.042 4.298 4.340 0.000 0.000 0.228 410 L C 1.998 178.869 176.870 0.001 0.000 1.153 410 L CA 0.275 55.092 54.840 -0.038 0.000 0.851 410 L CB -0.457 41.574 42.059 -0.047 0.000 0.959 410 L HN 0.302 nan 8.230 nan 0.000 0.451 411 E N -0.380 119.825 120.200 0.008 0.000 2.415 411 E HA -0.001 4.349 4.350 0.000 0.000 0.197 411 E C 1.415 178.021 176.600 0.010 0.000 1.007 411 E CA 0.041 56.463 56.400 0.036 0.000 0.890 411 E CB 0.190 29.907 29.700 0.027 0.000 0.891 411 E HN 0.471 nan 8.360 nan 0.000 0.496 412 N N 1.293 119.989 118.700 -0.007 0.000 2.058 412 N HA -0.151 4.589 4.740 0.000 0.000 0.191 412 N C 1.075 176.571 175.510 -0.023 0.000 1.037 412 N CA 0.783 53.822 53.050 -0.018 0.000 0.848 412 N CB -0.421 38.054 38.487 -0.020 0.000 1.021 412 N HN 0.096 nan 8.380 nan 0.000 0.422 413 Q N 2.078 121.868 119.800 -0.017 0.000 2.244 413 Q HA -0.007 4.333 4.340 0.000 0.000 0.276 413 Q C 0.350 176.330 176.000 -0.034 0.000 1.122 413 Q CA 0.414 56.203 55.803 -0.023 0.000 0.920 413 Q CB 0.507 29.234 28.738 -0.019 0.000 1.186 413 Q HN -0.021 nan 8.270 nan 0.000 0.393 414 K N 2.397 122.756 120.400 -0.068 0.000 2.314 414 K HA 0.102 4.422 4.320 0.000 0.000 0.198 414 K C 0.133 176.658 176.600 -0.126 0.000 1.045 414 K CA 0.280 56.486 56.287 -0.135 0.000 0.988 414 K CB 0.419 32.840 32.500 -0.131 0.000 0.783 414 K HN 0.528 nan 8.250 nan 0.000 0.484 415 E N 1.056 121.207 120.200 -0.082 0.000 2.405 415 E HA 0.214 4.564 4.350 0.000 0.000 0.253 415 E C -0.407 176.097 176.600 -0.161 0.000 1.257 415 E CA -0.025 56.322 56.400 -0.088 0.000 0.960 415 E CB 0.967 30.643 29.700 -0.040 0.000 1.077 415 E HN -0.178 nan 8.360 nan 0.000 0.512 416 S N -0.424 115.115 115.700 -0.267 0.000 2.541 416 S HA 0.420 4.890 4.470 0.000 0.000 0.280 416 S C -0.753 173.420 174.600 -0.712 0.000 1.112 416 S CA -0.526 57.271 58.200 -0.671 0.000 0.925 416 S CB 0.999 63.576 63.200 -1.038 0.000 1.067 416 S HN 0.601 nan 8.310 nan 0.000 0.479 417 Y N -0.197 119.774 120.300 -0.547 0.000 2.736 417 Y HA -0.327 4.223 4.550 0.000 0.000 0.479 417 Y C 0.027 175.601 175.900 -0.544 0.000 1.110 417 Y CA 1.301 58.934 58.100 -0.780 0.000 2.900 417 Y CB -1.469 36.383 38.460 -1.012 0.000 1.048 417 Y HN 0.614 nan 8.280 nan 0.000 0.588 418 F N 0.872 120.910 119.950 0.147 0.000 2.469 418 F HA 0.624 5.151 4.527 0.000 0.000 0.332 418 F C 0.423 176.250 175.800 0.045 0.000 1.103 418 F CA -0.954 57.107 58.000 0.101 0.000 0.979 418 F CB 1.764 40.824 39.000 0.100 0.000 1.137 418 F HN 0.100 nan 8.300 nan 0.000 0.463 419 V N -1.553 118.490 119.914 0.215 0.000 3.156 419 V HA 0.605 4.725 4.120 0.000 0.000 0.310 419 V C -1.286 174.866 176.094 0.097 0.000 1.234 419 V CA -1.150 61.218 62.300 0.113 0.000 1.065 419 V CB 1.847 33.705 31.823 0.059 0.000 1.088 419 V HN 0.597 nan 8.190 nan 0.000 0.451 420 D N 0.910 121.345 120.400 0.059 0.000 2.338 420 D HA 0.453 5.093 4.640 0.000 0.000 0.255 420 D C 1.026 177.351 176.300 0.042 0.000 1.237 420 D CA 0.751 54.778 54.000 0.044 0.000 0.883 420 D CB 1.091 41.907 40.800 0.028 0.000 1.087 420 D HN 1.023 nan 8.370 nan 0.000 0.485 421 G N 3.596 112.424 108.800 0.046 0.000 3.379 421 G HA2 -0.035 3.925 3.960 0.000 0.000 0.253 421 G HA3 -0.035 3.925 3.960 0.000 0.000 0.253 421 G C 0.177 175.095 174.900 0.030 0.000 1.262 421 G CA -0.373 44.753 45.100 0.042 0.000 0.959 421 G HN 0.385 nan 8.290 nan 0.000 0.524 422 Q N 1.819 121.633 119.800 0.023 0.000 2.314 422 Q HA 0.267 4.607 4.340 0.000 0.000 0.258 422 Q C -1.490 174.519 176.000 0.014 0.000 0.954 422 Q CA -1.382 54.431 55.803 0.017 0.000 0.890 422 Q CB 1.083 29.829 28.738 0.013 0.000 1.210 422 Q HN 0.282 nan 8.270 nan 0.000 0.410 423 P HA 0.000 nan 4.420 nan 0.000 0.216 423 P CA 0.000 63.106 63.100 0.010 0.000 0.800 423 P CB 0.000 31.706 31.700 0.010 0.000 0.726